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Rb(FeSe)2

Alexandria ALEX

Alex-ID: agm012199460 · Space group: I4/mmm (#139)

Basic Information

Formula
Rb(FeSe)2
Alex-ID
agm012199460
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
111.21
ų
Cell a
3.8077
Å
Cell b
3.8077
Å
Cell c
8.1294
Å
α angle
76.45
°
β angle
103.55
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(FeSe)2
Rb
1.00 · 20.0%
Fe
2.00 · 40.0%
Se
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0506
eV/atom
Formation energy
-0.4783
eV/atom
Corrected total energy
-27.2659
eV
Raw total energy
-27.2659
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1740
Total magnetisation
6.1611
μB

Additional Information

Prototype ID

AB2C2_542_spg71

Decomposition

RbFeSe2 Fe

Computed at

2025-04-13 21:58:39

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012199460).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm012199460
data_agm012199460
_cell_length_a     3.80768
_cell_length_b     3.80768
_cell_length_c     8.12939
_cell_angle_alpha  76.45243
_cell_angle_beta   103.54757
_cell_angle_gamma  89.98057
_cell_volume       111.20577
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.24994 0.24994 0.00000 1.00000
  Fe2 Fe 0.75006 0.75006 0.00000 1.00000
  Se1 Se 0.35535 0.64465 0.21049 1.00000
  Se2 Se 0.64465 0.35535 0.78951 1.00000
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